2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile

C26H24ClN7O — CID 135386079

About 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 135386079) has the molecular formula C26H24ClN7O and a molecular weight of 485.98 g/mol. Its IUPAC name is 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 135386079
• Molecular Formula: C26H24ClN7O
• Molecular Weight: 485.98 g/mol
• Exact Mass: 485.17
• IUPAC Name: 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
• SMILES: CC(Nc1cc(=O)n(CC2CCC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
• InChI: InChI=1S/C26H24ClN7O/c1-16(26-30-9-3-10-31-26)32-22-13-24(35)34(15-17-4-2-5-17)23-7-6-18(12-19(22)23)33-21-8-11-29-25(27)20(21)14-28/h3,6-13,16-17,32H,2,4-5,15H2,1H3,(H,29,33)
• InChIKey: YDNPPPHHDQJDAV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 108.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.98
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile (CID 135386079) is 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile is CC(Nc1cc(=O)n(CC2CCC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1.

What is the InChIKey of 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?

The InChIKey is YDNPPPHHDQJDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O/c1-16(26-30-9-3-10-31-26)32-22-13-24(35)34(15-17-4-2-5-17)23-7-6-18(12-19(22)23)33-21-8-11-29-25(27)20(21)14-28/h3,6-13,16-17,32H,2,4-5,15H2,1H3,(H,29,33).

What are the key properties of 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?

2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 485.98 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[1-(cyclobutylmethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135386079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).